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All results from a given calculation for HNO (Nitrosyl hydride)

using model chemistry: CCSD(T)/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/cc-pCVTZ
 hartrees
Energy at 0K-130.304378
Energy at 298.15K 
HF Energy-129.836320
Nuclear repulsion energy30.236940
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD(T)/cc-pCVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 2924 2825        
2 A' 1597 1543        
3 A' 1541 1489        

Unscaled Zero Point Vibrational Energy (zpe) 3031.0 cm-1
Scaled (by 0.966) Zero Point Vibrational Energy (zpe) 2927.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/cc-pCVTZ
ABC
18.67366 1.40560 1.30721

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pCVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.942 0.910 0.000
N2 0.063 0.586 0.000
O3 0.063 -0.627 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.05591.8366
N21.05591.2133
O31.83661.2133

picture of Nitrosyl hydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 N2 O3 107.859
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability